(2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

C29H34N4O2 — CID 157345262

About (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione

(2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (PubChem CID 157345262) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.

Molecular Properties

• Compound Name: (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
• PubChem CID: 157345262
• Molecular Formula: C29H34N4O2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.27
• IUPAC Name: (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
• SMILES: CN[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1
• InChI: InChI=1S/C29H34N4O2/c1-21(30-2)28(34)18-24(16-22-10-5-3-6-11-22)29(35)33-15-9-14-27(33)26-20-31-19-25(32-26)17-23-12-7-4-8-13-23/h3-8,10-13,19-21,24,27,30H,9,14-18H2,1-2H3/t21-,24+,27?/m0/s1
• InChIKey: XWOCYLVWNJJGIW-OSEULSFCSA-N
• XLogP: 4.16
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?

The IUPAC name of (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione (CID 157345262) is (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione.

What is the SMILES notation for (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?

The canonical SMILES for (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is CN[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N1CCCC1c1cncc(Cc2ccccc2)n1.

What is the InChIKey of (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?

The InChIKey is XWOCYLVWNJJGIW-OSEULSFCSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-21(30-2)28(34)18-24(16-22-10-5-3-6-11-22)29(35)33-15-9-14-27(33)26-20-31-19-25(32-26)17-23-12-7-4-8-13-23/h3-8,10-13,19-21,24,27,30H,9,14-18H2,1-2H3/t21-,24+,27?/m0/s1.

What are the key properties of (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione?

(2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione has a molecular weight of 470.62 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-benzyl-1-[2-(6-benzylpyrazin-2-yl)pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione is sourced from PubChem (CID 157345262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).